14-methyl-10-(4-pentan-2-ylanilino)-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

C34H30N2O2 — CID 154199205

About 14-methyl-10-(4-pentan-2-ylanilino)-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

14-methyl-10-(4-pentan-2-ylanilino)-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (PubChem CID 154199205) has the molecular formula C34H30N2O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 14-methyl-10-(4-pentan-2-ylanilino)-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.

Molecular Properties

• Compound Name: 14-methyl-10-(4-pentan-2-ylanilino)-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
• PubChem CID: 154199205
• Molecular Formula: C34H30N2O2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.23
• IUPAC Name: 14-methyl-10-(4-pentan-2-ylanilino)-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
• SMILES: CCCC(C)c1ccc(Nc2ccc3c4c2C(=O)c2ccccc2-c4c(-c2ccccc2)c(=O)n3C)cc1
• InChI: InChI=1S/C34H30N2O2/c1-4-10-21(2)22-15-17-24(18-16-22)35-27-19-20-28-32-30(25-13-8-9-14-26(25)33(37)31(27)32)29(34(38)36(28)3)23-11-6-5-7-12-23/h5-9,11-21,35H,4,10H2,1-3H3
• InChIKey: BEOCRDAGAWJBIL-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-methyl-10-(4-pentan-2-ylanilino)-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?

The IUPAC name of 14-methyl-10-(4-pentan-2-ylanilino)-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (CID 154199205) is 14-methyl-10-(4-pentan-2-ylanilino)-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.

What is the SMILES notation for 14-methyl-10-(4-pentan-2-ylanilino)-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?

The canonical SMILES for 14-methyl-10-(4-pentan-2-ylanilino)-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is CCCC(C)c1ccc(Nc2ccc3c4c2C(=O)c2ccccc2-c4c(-c2ccccc2)c(=O)n3C)cc1.

What is the InChIKey of 14-methyl-10-(4-pentan-2-ylanilino)-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?

The InChIKey is BEOCRDAGAWJBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O2/c1-4-10-21(2)22-15-17-24(18-16-22)35-27-19-20-28-32-30(25-13-8-9-14-26(25)33(37)31(27)32)29(34(38)36(28)3)23-11-6-5-7-12-23/h5-9,11-21,35H,4,10H2,1-3H3.

What are the key properties of 14-methyl-10-(4-pentan-2-ylanilino)-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?

14-methyl-10-(4-pentan-2-ylanilino)-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione has a molecular weight of 498.63 g/mol, XLogP of 8.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-methyl-10-(4-pentan-2-ylanilino)-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is sourced from PubChem (CID 154199205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).